REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3f72_1_A DATA FIRST_RESID 9 DATA SEQUENCE IFGYDEEKVN RIQGDLQTVD ISGVSQILKA IADENRAKIT YALCQDEELC DATA SEQUENCE VCDIANILGV TIANASHHLR TLYKQGVVNF RKXGKLALYS LGGEAIRQIM DATA SEQUENCE MIALAHKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.224 176.117 0.179 0.000 1.063 9 I CA 0.000 61.438 61.300 0.229 0.000 1.566 9 I CB 0.000 38.064 38.000 0.107 0.000 1.214 10 F N 2.864 122.827 119.950 0.021 0.000 2.837 10 F HA 0.642 5.170 4.527 0.002 0.000 0.298 10 F C 1.163 176.990 175.800 0.045 0.000 1.161 10 F CA 0.209 58.226 58.000 0.028 0.000 1.353 10 F CB 1.163 40.176 39.000 0.021 0.000 0.951 10 F HN 0.815 nan 8.300 nan 0.000 0.508 11 G N -0.877 108.010 108.800 0.144 0.000 3.166 11 G HA2 0.370 4.332 3.960 0.003 0.000 0.267 11 G HA3 0.370 4.332 3.960 0.003 0.000 0.267 11 G C -2.226 172.776 174.900 0.171 0.000 1.256 11 G CA -0.524 44.668 45.100 0.153 0.000 0.859 11 G HN -0.015 nan 8.290 nan 0.000 0.590 12 Y N 0.486 120.799 120.300 0.023 0.000 2.317 12 Y HA 0.397 4.948 4.550 0.003 0.000 0.325 12 Y C -0.532 175.374 175.900 0.010 0.000 1.066 12 Y CA -0.519 57.587 58.100 0.010 0.000 1.203 12 Y CB 1.350 39.815 38.460 0.009 0.000 1.127 12 Y HN 0.598 nan 8.280 nan 0.000 0.451 13 D N 3.828 123.869 120.400 -0.599 0.000 2.686 13 D HA -0.201 4.440 4.640 0.003 0.000 0.235 13 D C 0.923 177.112 176.300 -0.186 0.000 1.160 13 D CA 1.183 54.917 54.000 -0.443 0.000 0.645 13 D CB -0.112 40.333 40.800 -0.591 0.000 1.039 13 D HN 0.725 nan 8.370 nan 0.000 0.423 14 E N -0.235 119.904 120.200 -0.101 0.000 2.204 14 E HA -0.172 4.180 4.350 0.003 0.000 0.194 14 E C 1.912 178.498 176.600 -0.024 0.000 0.989 14 E CA 1.076 57.459 56.400 -0.029 0.000 0.824 14 E CB 0.135 29.837 29.700 0.004 0.000 0.756 14 E HN 0.652 nan 8.360 nan 0.000 0.477 15 E N 1.367 121.544 120.200 -0.040 0.000 2.046 15 E HA -0.145 4.206 4.350 0.003 0.000 0.190 15 E C 2.014 178.599 176.600 -0.025 0.000 0.982 15 E CA 1.426 57.810 56.400 -0.028 0.000 0.800 15 E CB -0.051 29.628 29.700 -0.034 0.000 0.756 15 E HN 0.072 nan 8.360 nan 0.000 0.449 16 K N -0.313 120.064 120.400 -0.039 0.000 2.057 16 K HA -0.079 4.243 4.320 0.003 0.000 0.206 16 K C 1.968 178.559 176.600 -0.015 0.000 1.050 16 K CA 1.331 57.599 56.287 -0.031 0.000 0.935 16 K CB -0.001 32.470 32.500 -0.048 0.000 0.715 16 K HN 0.090 nan 8.250 nan 0.000 0.439 17 V N 2.116 122.023 119.914 -0.011 0.000 2.323 17 V HA -0.233 3.889 4.120 0.003 0.000 0.244 17 V C 1.832 177.932 176.094 0.010 0.000 1.041 17 V CA 1.782 64.089 62.300 0.010 0.000 1.025 17 V CB -0.631 31.210 31.823 0.029 0.000 0.656 17 V HN 0.401 nan 8.190 nan 0.000 0.451 18 N N 0.677 119.380 118.700 0.006 0.000 2.061 18 N HA -0.242 4.500 4.740 0.003 0.000 0.193 18 N C 1.939 177.451 175.510 0.003 0.000 1.030 18 N CA 1.968 55.021 53.050 0.005 0.000 0.856 18 N CB -0.542 37.947 38.487 0.003 0.000 1.023 18 N HN 0.506 nan 8.380 nan 0.000 0.424 19 R N 0.699 121.199 120.500 -0.001 0.000 2.115 19 R HA 0.115 4.456 4.340 0.003 0.000 0.226 19 R C 1.972 178.272 176.300 0.000 0.000 1.100 19 R CA 0.665 56.764 56.100 -0.002 0.000 0.980 19 R CB -0.081 30.215 30.300 -0.006 0.000 0.875 19 R HN 0.194 nan 8.270 nan 0.000 0.445 20 I N 0.590 121.161 120.570 0.002 0.000 2.584 20 I HA -0.154 4.018 4.170 0.003 0.000 0.255 20 I C 2.141 178.262 176.117 0.006 0.000 1.145 20 I CA 0.752 62.055 61.300 0.004 0.000 1.462 20 I CB -0.148 37.856 38.000 0.007 0.000 1.102 20 I HN 0.280 nan 8.210 nan 0.000 0.433 21 Q N 0.745 120.550 119.800 0.008 0.000 2.096 21 Q HA -0.168 4.174 4.340 0.003 0.000 0.204 21 Q C 2.343 178.346 176.000 0.006 0.000 0.982 21 Q CA 1.732 57.541 55.803 0.009 0.000 0.850 21 Q CB -0.443 28.302 28.738 0.011 0.000 0.901 21 Q HN 0.625 nan 8.270 nan 0.000 0.422 22 G N 1.429 110.232 108.800 0.004 0.000 2.446 22 G HA2 -0.288 3.674 3.960 0.003 0.000 0.217 22 G HA3 -0.288 3.674 3.960 0.003 0.000 0.217 22 G C 0.915 175.816 174.900 0.002 0.000 1.168 22 G CA 1.149 46.250 45.100 0.003 0.000 0.771 22 G HN 0.252 nan 8.290 nan 0.000 0.551 23 D N 0.582 120.983 120.400 0.001 0.000 2.133 23 D HA -0.114 4.527 4.640 0.003 0.000 0.195 23 D C 2.595 178.896 176.300 0.001 0.000 0.997 23 D CA 0.638 54.638 54.000 0.001 0.000 0.840 23 D CB -0.381 40.419 40.800 0.000 0.000 0.947 23 D HN 0.300 nan 8.370 nan 0.000 0.452 24 L N 0.498 121.723 121.223 0.002 0.000 2.017 24 L HA -0.213 4.129 4.340 0.003 0.000 0.208 24 L C 2.515 179.386 176.870 0.002 0.000 1.073 24 L CA 1.215 56.057 54.840 0.003 0.000 0.745 24 L CB -0.378 41.683 42.059 0.005 0.000 0.894 24 L HN 0.003 nan 8.230 nan 0.000 0.432 25 Q N -0.900 118.902 119.800 0.003 0.000 2.376 25 Q HA -0.219 4.123 4.340 0.003 0.000 0.211 25 Q C 1.947 177.947 176.000 0.001 0.000 0.986 25 Q CA 1.841 57.645 55.803 0.002 0.000 0.886 25 Q CB -0.277 28.462 28.738 0.003 0.000 0.927 25 Q HN 0.658 nan 8.270 nan 0.000 0.457 26 T N -3.305 111.249 114.554 0.000 0.000 3.081 26 T HA 0.145 4.497 4.350 0.003 0.000 0.255 26 T C 0.663 175.362 174.700 -0.002 0.000 1.113 26 T CA 0.229 62.329 62.100 -0.001 0.000 1.082 26 T CB -0.026 68.841 68.868 -0.001 0.000 0.939 26 T HN 0.094 nan 8.240 nan 0.000 0.506 27 V N -2.029 117.884 119.914 -0.001 0.000 3.074 27 V HA 0.656 4.777 4.120 0.003 0.000 0.314 27 V C -1.111 174.982 176.094 -0.002 0.000 1.117 27 V CA -1.321 60.978 62.300 -0.003 0.000 1.014 27 V CB 1.884 33.705 31.823 -0.003 0.000 1.057 27 V HN -0.017 nan 8.190 nan 0.000 0.438 28 D N 1.547 121.945 120.400 -0.003 0.000 2.563 28 D HA 0.336 4.978 4.640 0.003 0.000 0.222 28 D C 1.116 177.414 176.300 -0.003 0.000 1.145 28 D CA -0.263 53.735 54.000 -0.003 0.000 1.001 28 D CB 0.165 40.962 40.800 -0.005 0.000 1.049 28 D HN 0.485 nan 8.370 nan 0.000 0.515 29 I N 0.558 121.127 120.570 -0.001 0.000 2.394 29 I HA -0.190 3.982 4.170 0.003 0.000 0.251 29 I C 2.184 178.301 176.117 0.000 0.000 1.136 29 I CA 0.548 61.847 61.300 -0.001 0.000 1.425 29 I CB -0.718 37.282 38.000 0.000 0.000 1.079 29 I HN 0.264 nan 8.210 nan 0.000 0.425 30 S N 1.080 116.780 115.700 0.001 0.000 2.359 30 S HA -0.167 4.304 4.470 0.003 0.000 0.223 30 S C 2.142 176.742 174.600 0.001 0.000 1.039 30 S CA 1.853 60.054 58.200 0.002 0.000 1.042 30 S CB -0.564 62.637 63.200 0.002 0.000 0.915 30 S HN 0.562 nan 8.310 nan 0.000 0.439 31 G N 0.127 108.926 108.800 -0.002 0.000 2.432 31 G HA2 -0.142 3.819 3.960 0.003 0.000 0.219 31 G HA3 -0.142 3.819 3.960 0.003 0.000 0.219 31 G C 1.500 176.397 174.900 -0.004 0.000 1.135 31 G CA 0.966 46.063 45.100 -0.004 0.000 0.767 31 G HN 0.467 nan 8.290 nan 0.000 0.550 32 V N 0.788 120.699 119.914 -0.004 0.000 2.453 32 V HA -0.120 4.002 4.120 0.003 0.000 0.247 32 V C 3.021 179.114 176.094 -0.002 0.000 1.048 32 V CA 2.382 64.680 62.300 -0.004 0.000 1.049 32 V CB -0.213 31.608 31.823 -0.005 0.000 0.672 32 V HN 0.386 nan 8.190 nan 0.000 0.457 33 S N -0.383 115.317 115.700 0.000 0.000 2.370 33 S HA -0.298 4.174 4.470 0.003 0.000 0.226 33 S C 1.811 176.414 174.600 0.005 0.000 1.033 33 S CA 1.888 60.090 58.200 0.003 0.000 1.011 33 S CB -0.353 62.850 63.200 0.005 0.000 0.852 33 S HN 0.707 nan 8.310 nan 0.000 0.457 34 Q N 0.512 120.315 119.800 0.004 0.000 2.030 34 Q HA -0.085 4.256 4.340 0.003 0.000 0.204 34 Q C 2.255 178.257 176.000 0.004 0.000 0.986 34 Q CA 1.519 57.324 55.803 0.005 0.000 0.843 34 Q CB -0.335 28.404 28.738 0.002 0.000 0.904 34 Q HN 0.498 nan 8.270 nan 0.000 0.420 35 I N 0.542 121.112 120.570 -0.001 0.000 2.252 35 I HA -0.267 3.905 4.170 0.003 0.000 0.245 35 I C 1.859 177.978 176.117 0.003 0.000 1.102 35 I CA 1.035 62.334 61.300 -0.001 0.000 1.385 35 I CB 0.083 38.080 38.000 -0.006 0.000 1.064 35 I HN 0.227 nan 8.210 nan 0.000 0.414 36 L N 0.283 121.507 121.223 0.002 0.000 2.201 36 L HA -0.200 4.142 4.340 0.003 0.000 0.212 36 L C 2.435 179.309 176.870 0.007 0.000 1.105 36 L CA 1.117 55.959 54.840 0.004 0.000 0.775 36 L CB -0.572 41.487 42.059 0.001 0.000 0.913 36 L HN 0.138 nan 8.230 nan 0.000 0.440 37 K N 0.156 120.562 120.400 0.010 0.000 2.103 37 K HA -0.076 4.245 4.320 0.003 0.000 0.204 37 K C 2.316 178.927 176.600 0.019 0.000 1.052 37 K CA 1.070 57.367 56.287 0.016 0.000 0.945 37 K CB -0.158 32.354 32.500 0.019 0.000 0.722 37 K HN 0.271 nan 8.250 nan 0.000 0.443 38 A N 1.715 124.544 122.820 0.016 0.000 1.851 38 A HA -0.202 4.120 4.320 0.003 0.000 0.216 38 A C 2.084 179.674 177.584 0.010 0.000 1.195 38 A CA 1.639 53.686 52.037 0.016 0.000 0.622 38 A CB -0.789 18.218 19.000 0.012 0.000 0.831 38 A HN 0.224 nan 8.150 nan 0.000 0.444 39 I N -0.163 120.412 120.570 0.008 0.000 2.361 39 I HA -0.246 3.925 4.170 0.003 0.000 0.251 39 I C 2.755 178.872 176.117 -0.001 0.000 1.133 39 I CA 0.993 62.296 61.300 0.005 0.000 1.413 39 I CB -0.342 37.665 38.000 0.012 0.000 1.073 39 I HN 0.348 nan 8.210 nan 0.000 0.424 40 A N 0.209 123.030 122.820 0.002 0.000 2.014 40 A HA -0.165 4.156 4.320 0.003 0.000 0.218 40 A C 1.041 178.621 177.584 -0.006 0.000 1.163 40 A CA 0.540 52.578 52.037 0.001 0.000 0.652 40 A CB -0.701 18.303 19.000 0.007 0.000 0.808 40 A HN 0.492 nan 8.150 nan 0.000 0.449 41 D N -0.751 119.642 120.400 -0.011 0.000 2.449 41 D HA 0.116 4.758 4.640 0.003 0.000 0.236 41 D C 0.931 177.198 176.300 -0.056 0.000 1.149 41 D CA 0.375 54.363 54.000 -0.021 0.000 0.878 41 D CB 0.616 41.401 40.800 -0.024 0.000 1.198 41 D HN 0.315 nan 8.370 nan 0.000 0.446 42 E N 1.916 122.087 120.200 -0.049 0.000 2.033 42 E HA -0.225 4.126 4.350 0.003 0.000 0.199 42 E C 1.498 178.042 176.600 -0.094 0.000 1.011 42 E CA 1.529 57.897 56.400 -0.053 0.000 0.815 42 E CB -0.147 29.535 29.700 -0.030 0.000 0.755 42 E HN 0.448 nan 8.360 nan 0.000 0.451 43 N N 0.348 118.945 118.700 -0.172 0.000 2.142 43 N HA -0.064 4.678 4.740 0.003 0.000 0.186 43 N C 1.658 177.000 175.510 -0.281 0.000 1.023 43 N CA 0.830 53.731 53.050 -0.247 0.000 0.852 43 N CB -0.170 38.105 38.487 -0.352 0.000 0.998 43 N HN 0.119 nan 8.380 nan 0.000 0.424 44 R N 0.736 121.019 120.500 -0.361 0.000 2.139 44 R HA -0.051 4.291 4.340 0.003 0.000 0.243 44 R C 2.027 178.287 176.300 -0.068 0.000 1.145 44 R CA 1.318 57.308 56.100 -0.183 0.000 0.976 44 R CB -0.257 29.962 30.300 -0.134 0.000 0.866 44 R HN 0.203 nan 8.270 nan 0.000 0.449 45 A N 1.524 124.313 122.820 -0.051 0.000 1.874 45 A HA -0.112 4.209 4.320 0.003 0.000 0.214 45 A C 1.876 179.486 177.584 0.043 0.000 1.189 45 A CA 0.953 52.991 52.037 0.002 0.000 0.615 45 A CB -0.168 18.827 19.000 -0.008 0.000 0.830 45 A HN 0.150 nan 8.150 nan 0.000 0.443 46 K N -0.175 120.234 120.400 0.015 0.000 2.059 46 K HA -0.197 4.125 4.320 0.003 0.000 0.212 46 K C 1.800 178.440 176.600 0.067 0.000 1.050 46 K CA 1.868 58.187 56.287 0.053 0.000 0.927 46 K CB -0.575 31.932 32.500 0.012 0.000 0.714 46 K HN 0.558 nan 8.250 nan 0.000 0.447 47 I N 0.923 121.500 120.570 0.010 0.000 2.286 47 I HA -0.242 3.929 4.170 0.003 0.000 0.248 47 I C 2.259 178.392 176.117 0.027 0.000 1.115 47 I CA 1.284 62.589 61.300 0.008 0.000 1.392 47 I CB -0.474 37.510 38.000 -0.027 0.000 1.065 47 I HN 0.169 nan 8.210 nan 0.000 0.418 48 T N -0.382 114.198 114.554 0.044 0.000 2.857 48 T HA -0.195 4.157 4.350 0.003 0.000 0.266 48 T C 1.753 176.484 174.700 0.051 0.000 1.048 48 T CA 1.170 63.297 62.100 0.046 0.000 1.139 48 T CB -0.363 68.537 68.868 0.053 0.000 0.874 48 T HN 0.336 nan 8.240 nan 0.000 0.455 49 Y N 2.294 122.593 120.300 -0.002 0.000 2.163 49 Y HA 0.023 4.575 4.550 0.002 0.000 0.288 49 Y C 2.564 178.469 175.900 0.008 0.000 1.136 49 Y CA 0.898 59.000 58.100 0.003 0.000 1.147 49 Y CB -0.819 37.640 38.460 -0.001 0.000 0.987 49 Y HN 0.167 nan 8.280 nan 0.000 0.509 50 A N 0.590 123.368 122.820 -0.070 0.000 1.958 50 A HA -0.229 4.093 4.320 0.003 0.000 0.221 50 A C 2.191 179.671 177.584 -0.174 0.000 1.178 50 A CA 2.109 54.067 52.037 -0.131 0.000 0.642 50 A CB -1.309 17.692 19.000 0.001 0.000 0.816 50 A HN 0.578 nan 8.150 nan 0.000 0.453 51 L N -1.058 120.099 121.223 -0.110 0.000 2.551 51 L HA -0.129 4.213 4.340 0.003 0.000 0.228 51 L C 2.046 178.849 176.870 -0.111 0.000 1.153 51 L CA 0.188 54.990 54.840 -0.065 0.000 0.851 51 L CB -0.451 41.610 42.059 0.004 0.000 0.959 51 L HN 0.507 nan 8.230 nan 0.000 0.451 52 C N -0.798 118.365 119.300 -0.230 0.000 2.512 52 C HA -0.014 4.447 4.460 0.003 0.000 0.276 52 C C 2.615 177.463 174.990 -0.237 0.000 1.368 52 C CA 0.068 58.949 59.018 -0.228 0.000 1.755 52 C CB -0.141 27.424 27.740 -0.292 0.000 2.008 52 C HN 0.525 nan 8.230 nan 0.000 0.511 53 Q N 0.532 120.143 119.800 -0.315 0.000 2.297 53 Q HA 0.173 4.514 4.340 0.003 0.000 0.203 53 Q C -0.308 175.627 176.000 -0.109 0.000 0.931 53 Q CA 1.085 56.757 55.803 -0.219 0.000 0.885 53 Q CB -0.012 28.562 28.738 -0.274 0.000 0.991 53 Q HN 0.628 nan 8.270 nan 0.000 0.498 54 D N -0.436 119.910 120.400 -0.090 0.000 2.738 54 D HA 0.149 4.791 4.640 0.003 0.000 0.237 54 D C 0.519 176.804 176.300 -0.024 0.000 1.123 54 D CA -0.390 53.586 54.000 -0.040 0.000 0.856 54 D CB 1.739 42.525 40.800 -0.023 0.000 1.552 54 D HN -0.238 nan 8.370 nan 0.000 0.480 55 E N 1.115 121.310 120.200 -0.009 0.000 2.047 55 E HA -0.075 4.277 4.350 0.003 0.000 0.191 55 E C -0.201 176.414 176.600 0.024 0.000 0.987 55 E CA 1.183 57.585 56.400 0.003 0.000 0.799 55 E CB 0.128 29.829 29.700 0.002 0.000 0.752 55 E HN 0.555 nan 8.360 nan 0.000 0.449 56 E N 0.193 120.412 120.200 0.032 0.000 2.293 56 E HA 0.589 4.941 4.350 0.003 0.000 0.270 56 E C -0.668 175.974 176.600 0.070 0.000 0.879 56 E CA -0.345 56.092 56.400 0.061 0.000 0.756 56 E CB 2.443 32.171 29.700 0.047 0.000 1.208 56 E HN -0.075 nan 8.360 nan 0.000 0.428 57 L N 1.614 122.907 121.223 0.117 0.000 2.409 57 L HA 0.546 4.888 4.340 0.003 0.000 0.262 57 L C -0.141 176.840 176.870 0.185 0.000 0.992 57 L CA -1.059 53.848 54.840 0.111 0.000 0.817 57 L CB 1.712 43.817 42.059 0.077 0.000 1.350 57 L HN 0.781 nan 8.230 nan 0.000 0.411 58 C N -0.326 119.059 119.300 0.142 0.000 2.352 58 C HA 0.468 4.929 4.460 0.003 0.000 0.387 58 C C 1.735 176.810 174.990 0.142 0.000 1.294 58 C CA -0.539 58.596 59.018 0.195 0.000 2.137 58 C CB 1.222 29.032 27.740 0.116 0.000 2.146 58 C HN 0.737 nan 8.230 nan 0.000 0.559 59 V N 0.742 120.739 119.914 0.138 0.000 2.427 59 V HA -0.136 3.985 4.120 0.003 0.000 0.248 59 V C 2.297 178.394 176.094 0.005 0.000 1.051 59 V CA 2.637 64.941 62.300 0.006 0.000 1.048 59 V CB -0.871 30.942 31.823 -0.015 0.000 0.666 59 V HN 1.097 nan 8.190 nan 0.000 0.456 60 C N 0.284 119.601 119.300 0.028 0.000 2.429 60 C HA -0.114 4.348 4.460 0.003 0.000 0.277 60 C C 2.336 177.338 174.990 0.020 0.000 1.262 60 C CA 0.953 59.984 59.018 0.020 0.000 1.733 60 C CB -1.345 26.410 27.740 0.024 0.000 2.010 60 C HN 0.642 nan 8.230 nan 0.000 0.483 61 D N 1.147 121.563 120.400 0.027 0.000 2.127 61 D HA -0.142 4.499 4.640 0.003 0.000 0.190 61 D C 1.824 178.134 176.300 0.017 0.000 1.000 61 D CA 1.402 55.417 54.000 0.025 0.000 0.839 61 D CB -0.481 40.339 40.800 0.034 0.000 0.955 61 D HN 0.444 nan 8.370 nan 0.000 0.446 62 I N 1.258 121.833 120.570 0.008 0.000 2.127 62 I HA -0.315 3.857 4.170 0.003 0.000 0.241 62 I C 2.543 178.664 176.117 0.006 0.000 1.075 62 I CA 1.472 62.769 61.300 -0.005 0.000 1.334 62 I CB -0.348 37.623 38.000 -0.048 0.000 1.040 62 I HN -0.060 nan 8.210 nan 0.000 0.405 63 A N 0.464 123.288 122.820 0.005 0.000 1.927 63 A HA -0.312 4.010 4.320 0.003 0.000 0.220 63 A C 2.139 179.734 177.584 0.018 0.000 1.185 63 A CA 2.635 54.681 52.037 0.016 0.000 0.639 63 A CB -0.851 18.156 19.000 0.011 0.000 0.820 63 A HN 0.497 nan 8.150 nan 0.000 0.451 64 N N -0.323 118.386 118.700 0.016 0.000 2.173 64 N HA -0.013 4.728 4.740 0.003 0.000 0.184 64 N C 1.555 177.076 175.510 0.019 0.000 1.025 64 N CA 1.308 54.368 53.050 0.017 0.000 0.852 64 N CB -0.417 38.079 38.487 0.016 0.000 0.998 64 N HN 0.464 nan 8.380 nan 0.000 0.427 65 I N 0.817 121.399 120.570 0.020 0.000 2.113 65 I HA -0.333 3.839 4.170 0.003 0.000 0.242 65 I C 1.859 177.990 176.117 0.024 0.000 1.057 65 I CA 1.258 62.572 61.300 0.024 0.000 1.314 65 I CB -0.249 37.767 38.000 0.027 0.000 1.022 65 I HN 0.170 nan 8.210 nan 0.000 0.408 66 L N -0.111 121.126 121.223 0.023 0.000 2.418 66 L HA 0.117 4.459 4.340 0.003 0.000 0.218 66 L C 1.479 178.363 176.870 0.024 0.000 1.125 66 L CA 0.572 55.426 54.840 0.024 0.000 0.835 66 L CB -0.679 41.399 42.059 0.032 0.000 0.953 66 L HN 0.543 nan 8.230 nan 0.000 0.454 67 G N 1.378 110.191 108.800 0.023 0.000 2.272 67 G HA2 -0.204 3.758 3.960 0.003 0.000 0.280 67 G HA3 -0.204 3.758 3.960 0.003 0.000 0.280 67 G C -0.002 174.912 174.900 0.024 0.000 1.067 67 G CA 0.291 45.403 45.100 0.020 0.000 0.902 67 G HN 0.276 nan 8.290 nan 0.000 0.500 68 V N -2.879 117.053 119.914 0.030 0.000 3.046 68 V HA 0.945 5.067 4.120 0.003 0.000 0.316 68 V C 0.912 177.018 176.094 0.020 0.000 1.104 68 V CA -0.255 62.064 62.300 0.033 0.000 1.006 68 V CB 1.376 33.237 31.823 0.064 0.000 1.058 68 V HN 1.322 nan 8.190 nan 0.000 0.440 69 T N 0.110 114.671 114.554 0.011 0.000 2.856 69 T HA 0.104 4.456 4.350 0.003 0.000 0.329 69 T C 1.113 175.815 174.700 0.003 0.000 1.094 69 T CA 0.021 62.122 62.100 0.002 0.000 1.112 69 T CB 0.171 69.034 68.868 -0.009 0.000 1.009 69 T HN 0.564 nan 8.240 nan 0.000 0.550 70 I N 1.570 122.139 120.570 -0.002 0.000 2.286 70 I HA -0.078 4.094 4.170 0.003 0.000 0.248 70 I C 2.887 178.997 176.117 -0.012 0.000 1.115 70 I CA 1.382 62.679 61.300 -0.005 0.000 1.392 70 I CB -2.321 35.675 38.000 -0.005 0.000 1.065 70 I HN 0.911 nan 8.210 nan 0.000 0.418 71 A N 0.776 123.586 122.820 -0.017 0.000 1.902 71 A HA -0.247 4.075 4.320 0.003 0.000 0.217 71 A C 2.268 179.835 177.584 -0.030 0.000 1.181 71 A CA 1.903 53.926 52.037 -0.023 0.000 0.623 71 A CB -1.011 17.971 19.000 -0.030 0.000 0.818 71 A HN 0.527 nan 8.150 nan 0.000 0.443 72 N N 0.133 118.810 118.700 -0.039 0.000 2.069 72 N HA -0.179 4.563 4.740 0.003 0.000 0.191 72 N C 1.973 177.468 175.510 -0.025 0.000 1.031 72 N CA 1.448 54.459 53.050 -0.064 0.000 0.852 72 N CB -0.199 38.274 38.487 -0.023 0.000 1.018 72 N HN 0.399 nan 8.380 nan 0.000 0.423 73 A N 0.487 123.322 122.820 0.025 0.000 1.902 73 A HA -0.094 4.227 4.320 0.003 0.000 0.217 73 A C 2.432 180.003 177.584 -0.021 0.000 1.181 73 A CA 1.790 53.850 52.037 0.038 0.000 0.623 73 A CB -0.735 18.270 19.000 0.008 0.000 0.818 73 A HN 0.400 nan 8.150 nan 0.000 0.443 74 S N -0.949 114.727 115.700 -0.039 0.000 2.370 74 S HA -0.210 4.262 4.470 0.003 0.000 0.226 74 S C 1.955 176.526 174.600 -0.048 0.000 1.033 74 S CA 1.208 59.371 58.200 -0.061 0.000 1.011 74 S CB -0.653 62.524 63.200 -0.039 0.000 0.852 74 S HN 0.815 nan 8.310 nan 0.000 0.457 75 H N 1.260 120.256 119.070 -0.123 0.000 2.290 75 H HA -0.146 4.411 4.556 0.002 0.000 0.298 75 H C 1.903 177.168 175.328 -0.105 0.000 1.087 75 H CA 2.166 58.129 56.048 -0.143 0.000 1.291 75 H CB -0.567 29.060 29.762 -0.225 0.000 1.369 75 H HN 0.574 nan 8.280 nan 0.000 0.492 76 H N -0.080 118.920 119.070 -0.117 0.000 2.421 76 H HA -0.049 4.508 4.556 0.002 0.000 0.298 76 H C 2.671 177.900 175.328 -0.164 0.000 1.087 76 H CA 1.075 57.031 56.048 -0.154 0.000 1.330 76 H CB 0.239 29.995 29.762 -0.010 0.000 1.388 76 H HN 0.255 nan 8.280 nan 0.000 0.526 77 L N -0.235 120.956 121.223 -0.054 0.000 2.240 77 L HA -0.075 4.266 4.340 0.003 0.000 0.211 77 L C 2.581 179.444 176.870 -0.011 0.000 1.106 77 L CA 0.573 55.349 54.840 -0.107 0.000 0.793 77 L CB -0.083 41.766 42.059 -0.349 0.000 0.927 77 L HN 0.163 nan 8.230 nan 0.000 0.446 78 R N -0.328 120.142 120.500 -0.050 0.000 2.061 78 R HA -0.138 4.204 4.340 0.003 0.000 0.230 78 R C 2.248 178.572 176.300 0.041 0.000 1.140 78 R CA 1.988 58.095 56.100 0.012 0.000 0.940 78 R CB -0.359 29.911 30.300 -0.050 0.000 0.839 78 R HN 0.154 nan 8.270 nan 0.000 0.429 79 T N 1.696 116.195 114.554 -0.093 0.000 2.653 79 T HA -0.238 4.113 4.350 0.003 0.000 0.267 79 T C 1.721 176.429 174.700 0.013 0.000 1.037 79 T CA 1.870 63.930 62.100 -0.067 0.000 1.159 79 T CB -0.283 68.492 68.868 -0.156 0.000 0.859 79 T HN 0.191 nan 8.240 nan 0.000 0.449 80 L N -0.893 120.354 121.223 0.040 0.000 2.093 80 L HA -0.070 4.272 4.340 0.003 0.000 0.208 80 L C 2.368 179.306 176.870 0.114 0.000 1.085 80 L CA 1.370 56.253 54.840 0.070 0.000 0.755 80 L CB -0.501 41.598 42.059 0.068 0.000 0.904 80 L HN 0.274 nan 8.230 nan 0.000 0.435 81 Y N 1.044 121.378 120.300 0.056 0.000 2.184 81 Y HA -0.208 4.343 4.550 0.002 0.000 0.290 81 Y C 2.505 178.452 175.900 0.079 0.000 1.129 81 Y CA 1.455 59.620 58.100 0.108 0.000 1.144 81 Y CB -0.062 38.492 38.460 0.156 0.000 0.995 81 Y HN -0.041 nan 8.280 nan 0.000 0.513 82 K N -0.425 119.986 120.400 0.019 0.000 2.103 82 K HA -0.194 4.128 4.320 0.003 0.000 0.207 82 K C 1.772 178.309 176.600 -0.104 0.000 1.048 82 K CA 1.526 57.779 56.287 -0.057 0.000 0.930 82 K CB -0.076 32.442 32.500 0.030 0.000 0.716 82 K HN 0.329 nan 8.250 nan 0.000 0.444 83 Q N -0.866 118.896 119.800 -0.065 0.000 2.425 83 Q HA 0.064 4.406 4.340 0.003 0.000 0.204 83 Q C 1.073 177.029 176.000 -0.074 0.000 0.933 83 Q CA 0.872 56.643 55.803 -0.053 0.000 0.939 83 Q CB 1.045 29.771 28.738 -0.020 0.000 1.044 83 Q HN 0.540 nan 8.270 nan 0.000 0.513 84 G N 0.239 108.964 108.800 -0.124 0.000 2.143 84 G HA2 -0.287 3.674 3.960 0.003 0.000 0.249 84 G HA3 -0.287 3.674 3.960 0.003 0.000 0.249 84 G C 0.943 175.822 174.900 -0.035 0.000 0.981 84 G CA 0.463 45.493 45.100 -0.117 0.000 0.665 84 G HN 0.283 nan 8.290 nan 0.000 0.528 85 V N -0.297 119.616 119.914 -0.002 0.000 2.427 85 V HA 0.102 4.223 4.120 0.003 0.000 0.248 85 V C 1.730 177.866 176.094 0.070 0.000 1.051 85 V CA 1.974 64.292 62.300 0.030 0.000 1.048 85 V CB -0.210 31.631 31.823 0.030 0.000 0.666 85 V HN 1.311 nan 8.190 nan 0.000 0.456 86 V N -1.919 118.073 119.914 0.130 0.000 2.823 86 V HA 0.681 4.803 4.120 0.003 0.000 0.312 86 V C -0.735 175.566 176.094 0.345 0.000 1.072 86 V CA -1.080 61.358 62.300 0.231 0.000 0.937 86 V CB 1.949 33.946 31.823 0.291 0.000 1.013 86 V HN 0.187 nan 8.190 nan 0.000 0.430 87 N N 2.394 121.274 118.700 0.300 0.000 2.495 87 N HA 0.754 5.495 4.740 0.003 0.000 0.280 87 N C -0.625 175.081 175.510 0.326 0.000 1.168 87 N CA -0.230 53.000 53.050 0.299 0.000 0.978 87 N CB 1.592 40.144 38.487 0.108 0.000 1.191 87 N HN 0.913 nan 8.380 nan 0.000 0.497 88 F N -1.476 118.489 119.950 0.026 0.000 2.706 88 F HA 0.776 5.305 4.527 0.003 0.000 0.328 88 F C -1.048 174.631 175.800 -0.201 0.000 1.123 88 F CA -1.301 56.511 58.000 -0.314 0.000 0.978 88 F CB 1.478 40.010 39.000 -0.780 0.000 1.404 88 F HN 0.456 nan 8.300 nan 0.000 0.497 89 R N 0.283 120.581 120.500 -0.336 0.000 2.572 89 R HA 0.681 5.022 4.340 0.003 0.000 0.273 89 R C -1.382 174.901 176.300 -0.028 0.000 1.168 89 R CA -0.834 55.074 56.100 -0.320 0.000 1.021 89 R CB 0.639 30.809 30.300 -0.215 0.000 1.249 89 R HN 1.046 nan 8.270 nan 0.000 0.423 93 K N -0.499 119.904 120.400 0.006 0.000 2.217 93 K HA 0.583 4.905 4.320 0.003 0.000 0.202 93 K C 0.941 177.545 176.600 0.006 0.000 1.051 93 K CA 1.177 57.468 56.287 0.006 0.000 0.952 93 K CB -0.261 32.241 32.500 0.004 0.000 0.736 93 K HN 0.380 nan 8.250 nan 0.000 0.453 94 L N 1.455 122.684 121.223 0.009 0.000 2.262 94 L HA 0.542 4.883 4.340 0.003 0.000 0.288 94 L C 0.350 177.224 176.870 0.008 0.000 1.035 94 L CA -1.038 53.809 54.840 0.011 0.000 0.820 94 L CB 0.799 42.870 42.059 0.019 0.000 1.204 94 L HN 0.344 nan 8.230 nan 0.000 0.424 95 A N 5.877 128.690 122.820 -0.012 0.000 2.581 95 A HA 0.090 4.412 4.320 0.003 0.000 0.257 95 A C -0.209 177.322 177.584 -0.090 0.000 1.022 95 A CA 0.571 52.556 52.037 -0.087 0.000 0.812 95 A CB -0.620 18.234 19.000 -0.243 0.000 0.918 95 A HN 0.669 nan 8.150 nan 0.000 0.516 96 L N 2.792 123.940 121.223 -0.125 0.000 2.317 96 L HA 0.563 4.905 4.340 0.003 0.000 0.281 96 L C -0.704 176.069 176.870 -0.163 0.000 1.024 96 L CA -0.483 54.324 54.840 -0.055 0.000 0.810 96 L CB 1.437 43.491 42.059 -0.008 0.000 1.240 96 L HN 0.716 nan 8.230 nan 0.000 0.427 97 Y N 0.676 121.031 120.300 0.091 0.000 2.446 97 Y HA 0.631 5.183 4.550 0.003 0.000 0.345 97 Y C 0.241 176.185 175.900 0.074 0.000 0.984 97 Y CA -0.549 57.618 58.100 0.111 0.000 1.058 97 Y CB 2.354 40.872 38.460 0.096 0.000 1.220 97 Y HN 0.597 nan 8.280 nan 0.000 0.455 98 S N 1.269 117.105 115.700 0.226 0.000 2.651 98 S HA 0.580 5.051 4.470 0.003 0.000 0.279 98 S C -1.486 173.192 174.600 0.130 0.000 1.148 98 S CA -1.007 57.270 58.200 0.130 0.000 0.837 98 S CB 1.486 64.727 63.200 0.068 0.000 1.138 98 S HN 0.470 nan 8.310 nan 0.000 0.478 99 L N 2.221 123.489 121.223 0.075 0.000 2.513 99 L HA 0.365 4.706 4.340 0.003 0.000 0.272 99 L C 1.620 178.525 176.870 0.059 0.000 1.187 99 L CA 0.879 55.754 54.840 0.059 0.000 0.895 99 L CB 0.062 42.136 42.059 0.024 0.000 1.147 99 L HN 1.079 nan 8.230 nan 0.000 0.483 100 G N 2.966 111.804 108.800 0.064 0.000 2.653 100 G HA2 0.331 4.293 3.960 0.003 0.000 0.212 100 G HA3 0.331 4.293 3.960 0.003 0.000 0.212 100 G C 0.588 175.498 174.900 0.015 0.000 1.138 100 G CA 0.672 45.797 45.100 0.042 0.000 0.782 100 G HN 1.085 nan 8.290 nan 0.000 0.535 101 G N -1.156 107.652 108.800 0.014 0.000 2.368 101 G HA2 0.266 4.228 3.960 0.003 0.000 0.303 101 G HA3 0.266 4.228 3.960 0.003 0.000 0.303 101 G C 0.047 174.950 174.900 0.005 0.000 1.590 101 G CA 0.328 45.431 45.100 0.004 0.000 0.938 101 G HN 0.051 nan 8.290 nan 0.000 0.675 102 E N 0.766 120.967 120.200 0.002 0.000 2.187 102 E HA -0.127 4.225 4.350 0.003 0.000 0.199 102 E C 2.582 179.184 176.600 0.004 0.000 1.004 102 E CA 3.065 59.467 56.400 0.002 0.000 0.813 102 E CB -0.258 29.442 29.700 0.000 0.000 0.736 102 E HN 1.156 nan 8.360 nan 0.000 0.468 103 A N 0.951 123.772 122.820 0.003 0.000 1.915 103 A HA -0.245 4.077 4.320 0.003 0.000 0.220 103 A C 2.148 179.736 177.584 0.008 0.000 1.198 103 A CA 2.062 54.101 52.037 0.003 0.000 0.647 103 A CB -0.795 18.205 19.000 -0.001 0.000 0.825 103 A HN 0.403 nan 8.150 nan 0.000 0.456 104 I N -0.722 119.854 120.570 0.010 0.000 2.394 104 I HA -0.157 4.014 4.170 0.003 0.000 0.251 104 I C 2.460 178.590 176.117 0.022 0.000 1.136 104 I CA 1.643 62.953 61.300 0.016 0.000 1.425 104 I CB -1.355 36.656 38.000 0.019 0.000 1.079 104 I HN 0.453 nan 8.210 nan 0.000 0.425 105 R N 0.690 121.200 120.500 0.016 0.000 2.092 105 R HA -0.156 4.186 4.340 0.003 0.000 0.231 105 R C 2.292 178.610 176.300 0.029 0.000 1.119 105 R CA 1.093 57.204 56.100 0.019 0.000 0.970 105 R CB 0.133 30.437 30.300 0.006 0.000 0.864 105 R HN 0.318 nan 8.270 nan 0.000 0.440 106 Q N 0.667 120.479 119.800 0.021 0.000 2.050 106 Q HA -0.171 4.171 4.340 0.003 0.000 0.202 106 Q C 2.231 178.247 176.000 0.025 0.000 0.980 106 Q CA 1.507 57.323 55.803 0.022 0.000 0.840 106 Q CB -0.365 28.381 28.738 0.013 0.000 0.898 106 Q HN 0.440 nan 8.270 nan 0.000 0.424 107 I N 0.307 120.890 120.570 0.022 0.000 2.118 107 I HA -0.330 3.842 4.170 0.003 0.000 0.241 107 I C 2.430 178.567 176.117 0.034 0.000 1.070 107 I CA 1.467 62.779 61.300 0.020 0.000 1.327 107 I CB -0.242 37.767 38.000 0.014 0.000 1.034 107 I HN 0.209 nan 8.210 nan 0.000 0.405 108 M N 0.039 119.670 119.600 0.052 0.000 2.132 108 M HA -0.180 4.302 4.480 0.003 0.000 0.263 108 M C 2.100 178.454 176.300 0.090 0.000 1.065 108 M CA 1.872 57.222 55.300 0.083 0.000 1.122 108 M CB -0.109 32.567 32.600 0.127 0.000 1.365 108 M HN 0.058 nan 8.290 nan 0.000 0.411 109 M N -0.687 118.963 119.600 0.083 0.000 2.236 109 M HA 0.016 4.498 4.480 0.003 0.000 0.266 109 M C 2.242 178.580 176.300 0.062 0.000 1.070 109 M CA 1.361 56.712 55.300 0.084 0.000 1.137 109 M CB -1.128 31.518 32.600 0.076 0.000 1.378 109 M HN 0.316 nan 8.290 nan 0.000 0.426 110 I N 0.584 121.183 120.570 0.049 0.000 2.179 110 I HA -0.252 3.920 4.170 0.003 0.000 0.242 110 I C 2.734 178.888 176.117 0.061 0.000 1.088 110 I CA 1.203 62.530 61.300 0.044 0.000 1.357 110 I CB -0.716 37.297 38.000 0.021 0.000 1.051 110 I HN 0.204 nan 8.210 nan 0.000 0.409 111 A N 1.458 124.308 122.820 0.049 0.000 1.849 111 A HA -0.225 4.096 4.320 0.003 0.000 0.217 111 A C 2.304 179.937 177.584 0.081 0.000 1.202 111 A CA 1.745 53.819 52.037 0.061 0.000 0.629 111 A CB -1.144 17.878 19.000 0.038 0.000 0.834 111 A HN 0.357 nan 8.150 nan 0.000 0.447 112 L N -0.929 120.324 121.223 0.051 0.000 1.987 112 L HA -0.377 3.965 4.340 0.003 0.000 0.230 112 L C 3.122 180.014 176.870 0.037 0.000 1.089 112 L CA 1.894 56.749 54.840 0.026 0.000 0.802 112 L CB -0.924 41.149 42.059 0.023 0.000 0.905 112 L HN 0.506 nan 8.230 nan 0.000 0.441 113 A N -0.939 121.912 122.820 0.052 0.000 1.903 113 A HA -0.356 3.966 4.320 0.003 0.000 0.219 113 A C 2.057 179.684 177.584 0.071 0.000 1.191 113 A CA 2.371 54.440 52.037 0.052 0.000 0.638 113 A CB -1.066 17.966 19.000 0.055 0.000 0.823 113 A HN 0.653 nan 8.150 nan 0.000 0.451 114 H N 0.112 119.182 119.070 0.001 0.000 2.265 114 H HA -0.118 4.439 4.556 0.003 0.000 0.295 114 H C 1.687 177.012 175.328 -0.005 0.000 1.084 114 H CA 2.246 58.293 56.048 -0.001 0.000 1.261 114 H CB -0.007 29.755 29.762 -0.000 0.000 1.360 114 H HN 0.242 nan 8.280 nan 0.000 0.487 115 K N 0.932 121.304 120.400 -0.047 0.000 2.519 115 K HA -0.059 4.263 4.320 0.003 0.000 0.196 115 K C 0.724 177.256 176.600 -0.115 0.000 1.041 115 K CA 0.566 56.783 56.287 -0.115 0.000 0.954 115 K CB -0.102 32.385 32.500 -0.021 0.000 0.774 115 K HN 0.283 nan 8.250 nan 0.000 0.480 116 K N 0.000 120.347 120.400 -0.089 0.000 2.780 116 K HA 0.000 4.322 4.320 0.003 0.000 0.191 116 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 116 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543